2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile

C14H22N4O — CID 2835746

IUPAC2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCC1(C)CC2(CCO1)CN(CC#N)CCN2CC#N
InChIInChI=1S/C14H22N4O/c1-13(2)11-14(3-10-19-13)12-17(6-4-15)8-9-18(14)7-5-16/h3,6-12H2,1-2H3
InChIKeyPMFLHMSQCIATRT-UHFFFAOYSA-N
MW262.36 g/mol
LogP0.98
Rot. Bonds2

About 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile

2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile (PubChem CID 2835746) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile
PubChem CID2835746
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile
SMILESCC1(C)CC2(CCO1)CN(CC#N)CCN2CC#N
InChIInChI=1S/C14H22N4O/c1-13(2)11-14(3-10-19-13)12-17(6-4-15)8-9-18(14)7-5-16/h3,6-12H2,1-2H3
InChIKeyPMFLHMSQCIATRT-UHFFFAOYSA-N
XLogP0.98
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile?
The IUPAC name of 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile (CID 2835746) is 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile is CC1(C)CC2(CCO1)CN(CC#N)CCN2CC#N.
What is the InChIKey of 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile?
The InChIKey is PMFLHMSQCIATRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O/c1-13(2)11-14(3-10-19-13)12-17(6-4-15)8-9-18(14)7-5-16/h3,6-12H2,1-2H3.
What are the key properties of 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile?
2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile has a molecular weight of 262.36 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyanomethyl)-10,10-dimethyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl]acetonitrile is sourced from PubChem (CID 2835746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).